1,3-difluoro-5-isocyanatobenzene

• ChemBase ID: 27600
• Molecular Formular: C7H3F2NO
• Molecular Mass: 155.1016264
• Monoisotopic Mass: 155.01827016
• SMILES: C(=Nc1cc(cc(c1)F)F)=O
• Canonical SMILES: O=C=Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H3F2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
• InChIKey: WUCCJYOIAJTFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-5-isocyanatobenzene
• IUPAC Traditional name: 1,3-difluoro-5-isocyanatobenzene
• Synonyms: 1,3-Difluoro-5-isocyanatobenzene

Database IDs

• CAS Number: 83594-83-6
• MDL Number: MFCD02093693
• PubChem SID: 160990907
• PubChem CID: 2779282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1682053
• LogD (pH = 7.4): 2.1682053
• Log P: 2.1682053
• Molar Refractivity: 35.5628 cm^3
• Polarizability: 12.202271 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false